ChemSpider 2D Image | 5-Methyl-2-thiophenethiol | C5H6S2

5-Methyl-2-thiophenethiol

  • Molecular FormulaC5H6S2
  • Average mass130.231 Da
  • Monoisotopic mass129.991089 Da
  • ChemSpider ID121729

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Thiophenethiol, 5-methyl- [ACD/Index Name]
5-Methyl-2-thiophenethiol [ACD/IUPAC Name]
5-Méthyl-2-thiophènethiol [French] [ACD/IUPAC Name]
5-Methyl-2-thiophenthiol [German] [ACD/IUPAC Name]
2-Thiophenethiol,5-methyl-
3920-28-3 [RN]
3970-28-3 [RN]
5-methylthiophene-2-thiol
MFCD11113532

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 189.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 68.5±21.8 °C
Index of Refraction: 1.615
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 47.04
ACD/KOC (pH 5.5): 535.42
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 6.59
ACD/KOC (pH 7.4): 75.04
Polar Surface Area: 67 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 107.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.261  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  226.7
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  197.98 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.973E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -1.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7402
   Biowin2 (Non-Linear Model)     :   0.8503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8365  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3826
   Biowin6 (MITI Non-Linear Model):   0.3349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2735
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  32 Pa (0.24 mm Hg)
  Log Koa (Koawin est  ): 4.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-008 
       Octanol/air (Koa) model:  2.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-006 
       Mackay model           :  7.5E-006 
       Octanol/air (Koa) model:  1.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9521 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.3
      Log Koc:  2.372 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.651 (BCF = 44.75)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.000313 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.299  hours
    Half-Life from Model Lake :      131.7  hours   (5.486 days)

 Removal In Wastewater Treatment:
    Total removal:              17.76  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.59  percent
    Total to Air:               12.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.642           3.78         1000       
   Water     20.4            360          1000       
   Soil      78.6            720          1000       
   Sediment  0.375           3.24e+003    0          
     Persistence Time: 385 hr

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